| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Engineering Interlayer Hybridization in Energy Space via Dipolar Overlayers |
| Bin Shao1,2, Xiao Jiang2, Jan Berges3, Sheng Meng4,5,6, and Bing Huang2,7* |
1College of Electronic Information and Optical Engineering, and Tianjin Key Laboratory of Optoelectronic Sensor and Sensing Network Technology, Nankai University, Tianjin 300350, China
2Beijing Computational Science Research Center, Beijing 100193, China
3Institut für Theoretische Physik, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, Universität Bremen, Bremen D-28359, Germany
4Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
5Songshan Lake Materials Laboratory, Dongguan 523808, China
6School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China
7Department of Physics, Beijing Normal University, Beijing 100875, China
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| Cite this article: |
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Bin Shao, Xiao Jiang, Jan Berges et al 2023 Chin. Phys. Lett. 40 087303 |
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Abstract The interlayer hybridization (IH) of van der Waals (vdW) materials is thought to be mostly associated with the unignorable interlayer overlaps of wavefunctions ($t$) in real space. Here, we develop a more fundamental understanding of IH by introducing a new physical quantity, the IH admixture ratio $\alpha$. Consequently, an exotic strategy of IH engineering in energy space can be proposed, i.e., instead of changing $t$ as commonly used, $\alpha$ can be effectively tuned in energy space by changing the on-site energy difference (${2\varDelta}$) between neighboring-layer states. In practice, this is feasible via reshaping the electrostatic potential of the surface by deposing a dipolar overlayer, e.g., crystalline ice. Our first-principles calculations unveil that IH engineering via adjusting ${2\varDelta}$ can greatly tune interlayer optical transitions in transition-metal dichalcogenide bilayers, switch different types of Dirac surface states in Bi$_{2}$Se$_{3}$ thin films, and control magnetic phase transition of charge density waves in 1H/1T-TaS$_{2}$ bilayers, opening new opportunities to govern the fundamental optoelectronic, topological, and magnetic properties of vdW systems beyond the traditional interlayer distance or twisting engineering.
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Received: 27 June 2023
Express Letter
Published: 24 July 2023
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| PACS: |
73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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78.20.-e
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(Optical properties of bulk materials and thin films)
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73.43.Cd
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(Theory and modeling)
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75.70.Cn
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(Magnetic properties of interfaces (multilayers, superlattices, heterostructures))
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